alachlor_CONF1_gas

Title:	alachlor_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369105
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
alachlor_CONF1_gas
Cl	-1.771614	2.274146	-1.250903
O	2.567865	-0.256533	1.455796
O	1.559461	2.539366	-0.328830
N	0.630679	0.573783	0.318831
C	-0.279784	-0.495250	0.062669
C	0.072216	-1.516260	-0.828801
C	-1.514943	-0.505954	0.723738
C	1.400301	-1.579712	-1.536404
C	-1.927320	0.548063	1.717964
C	-0.845825	-2.533566	-1.067402
C	-2.397972	-1.546867	0.460801
C	-2.073402	-2.551998	-0.431596
C	1.418066	0.517092	1.540147
C	0.764845	1.646639	-0.519241
C	2.308108	-2.665120	-0.961353
C	-1.995441	0.012817	3.147426
C	-0.152986	1.694705	-1.731975
C	3.657478	0.344249	0.799057
H	1.224951	-1.779950	-2.597053
H	1.918483	-0.622567	-1.491920
H	-2.910090	0.929285	1.431535
H	-1.259538	1.407454	1.676602
H	-0.590359	-3.320074	-1.767836
H	-3.362960	-1.557118	0.953623
H	0.801610	0.047482	2.305168
H	1.642555	1.543320	1.845989
H	-2.779133	-3.346496	-0.635693
H	1.851867	-3.651502	-1.048505
H	2.508571	-2.479957	0.091846
H	3.260359	-2.692386	-1.491993
H	-2.293584	0.799647	3.840436
H	-1.033003	-0.376414	3.480811
H	-2.717748	-0.798495	3.238238
H	-0.281591	0.733639	-2.223659
H	0.258156	2.413866	-2.435234
H	3.504006	0.441437	-0.279803
H	4.521977	-0.297303	0.963371
H	3.877672	1.340281	1.196146

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.785256
O2	C18	1.406948
O2	C13	1.388398
O3	C14	1.210220
N4	C14	1.367986
N4	C13	1.454237
N4	C5	1.427373
C5	C7	1.400980
C5	C6	1.400387
C6	C10	1.390914
C6	C8	1.506167
C7	C11	1.390099
C7	C9	1.506483
C8	H20	1.089320
C8	H19	1.093535
C8	C15	1.527386
C9	H22	1.089126
C9	C16	1.527904
C9	H21	1.092341
C10	C12	1.382582
C10	H23	1.083728
C11	C12	1.382753
C11	H24	1.083596
C12	H27	1.082099
C13	H25	1.088948
C13	H26	1.094111
C14	C17	1.521660
C15	H28	1.090276
C15	H29	1.087979
C15	H30	1.090461
C16	H31	1.090070
C16	H32	1.090382
C16	H33	1.090047
C17	H35	1.086648
C17	H34	1.087171
C18	H38	1.094644
C18	H36	1.094047
C18	H37	1.089012

Total SCF energy

	Value	Units
Total Energy	-1211.02135707	Eh
Nuclear Repulsion	1582.07562670	Eh
Electronic Energy	-2793.09698377	Eh
One Electron Energy	-4799.52833460	Eh
Two Electron Energy	2006.43135083	Eh
Potential Energy	-2418.00583701	Eh
Kinetic Energy	1206.98447993	Eh
Virial Ratio	2.00334460
Dispersion correction	-0.022706369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.98750	-10.18866	-0.20116
y	-14.24227	13.29413	-0.94815
z	8.19882	-8.33451	-0.13569
μ [Debye]			2.48767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02135707	Eh
Final Single Point Energy	-1211.04406344
Nuclear Repulsion	1582.0756267	Eh
Dispersion correction	-0.022706369	Eh

Report data

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